NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
3117	3.209	0	A₁'	0.9595
3115	3.21	97.46	E'	0.9595
3115	3.21	97.46	E'	0.9595
3107	3.219	6.47	E'	0.9595
3107	3.219	6.471	E'	0.9595
3105	3.221	0	A₂'	0.9595
3096	3.23	0	A₁'	0.9595
3093	3.233	18.7	E'	0.9595
3093	3.233	18.71	E'	0.9595
3085	3.242	0.0077	E'	0.9595
3085	3.242	0.0077	E'	0.9595
3082	3.245	0	A₂'	0.9595
3074	3.253	0	A₁'	0.9595
3073	3.255	63.91	E'	0.9595
3073	3.255	63.91	E'	0.9595
3058	3.27	3.072	E'	0.9595
3058	3.27	3.07	E'	0.9595
3058	3.27	0	A₂'	0.9595
1590	6.288	0.1798	E'	0.9523
1590	6.288	0.1797	E'	0.9523
1590	6.291	0	A₂'	0.9523
1584	6.313	1.596	E'	0.9523
1584	6.313	1.597	E'	0.9523
1567	6.382	0	A₁'	0.9523
1562	6.403	0.4585	E'	0.9523
1562	6.403	0.4586	E'	0.9523
1540	6.492	0	A₂'	0.9523
1533	6.522	0.1485	E'	0.9523
1533	6.522	0.1485	E'	0.9523
1518	6.589	0	A₁'	0.9523
1505	6.643	0	A₂'	0.9523
1470	6.802	0	A₁'	0.9523
1466	6.824	44.47	E'	0.9523
1466	6.824	44.47	E'	0.9523
1461	6.847	0.0539	E'	0.9523
1461	6.847	0.054	E'	0.9523
1429	7	0	A₂'	0.9523
1423	7.029	8.095	E'	0.9523
1423	7.029	8.096	E'	0.9523
1374	7.276	15.1	E'	0.9523
1374	7.276	15.1	E'	0.9523
1360	7.354	0.3605	E'	0.9523
1360	7.354	0.3606	E'	0.9523
1358	7.362	0	A₁'	0.9523
1328	7.532	0	A₂'	0.9523
1327	7.538	2.948	E'	0.9523
1327	7.538	2.948	E'	0.9523
1319	7.583	1.414	E'	0.9523
1319	7.583	1.414	E'	0.9523
1318	7.585	0	A₁'	0.9523
1298	7.704	0	A₁'	0.9523
1277	7.832	5.771	E'	0.9523
1277	7.832	5.77	E'	0.9523
1264	7.91	0	A₂'	0.9523
1257	7.958	3.004	E'	0.9523
1257	7.958	3.005	E'	0.9523
1243	8.044	3.026	E'	0.9523
1243	8.044	3.026	E'	0.9523
1237	8.083	0	A₁'	0.9523
1205	8.302	0	A₁'	0.9523
1192	8.386	0	A₂'	0.9523
1184	8.447	1.251	E'	0.9523
1184	8.447	1.252	E'	0.9523
1177	8.496	0	A₁'	0.9523
1160	8.619	0.6355	E'	0.9523
1160	8.619	0.6352	E'	0.9523
1120	8.931	0.1738	E'	0.9523
1120	8.931	0.1734	E'	0.9523
1112	8.997	0	A₁'	0.9523
1091	9.168	0	A₂'	0.9523
1059	9.442	0.8804	E'	0.9563
1059	9.442	0.88	E'	0.9563
1047	9.547	5.756	E'	0.9563
1047	9.547	5.756	E'	0.9563
1043	9.586	0	A₁'	0.9563
1009	9.909	0	A₂'	0.9563
995.2	10.05	0.7025	E'	0.9563
995.2	10.05	0.7025	E'	0.9563
983.1	10.17	0	A₁"	0.9563
981.9	10.18	0	E"	0.9563
981.9	10.18	0	E"	0.9563
950.1	10.53	0	E"	0.9563
950.1	10.53	0	E"	0.9563
943.1	10.6	0	A₁"	0.9563
937.1	10.67	2.308	A₂"	0.9563
926.5	10.79	0	E"	0.9563
926.5	10.79	0	E"	0.9563
877	11.4	1.061	E'	0.9563
877	11.4	1.061	E'	0.9563
862.9	11.59	0	A₁'	0.9563
859.1	11.64	0	A₁"	0.9563
855.1	11.69	0	E"	0.9563
855.1	11.69	0	E"	0.9563
820.1	12.19	0	E"	0.9563
820.1	12.19	0	E"	0.9563
807.9	12.38	53.79	A₂"	0.9563
795.6	12.57	0	A₁"	0.9563
781.3	12.8	0	A₂'	0.9563
771.4	12.96	0	E"	0.9563
771.4	12.96	0	E"	0.9563
763.1	13.1	1.44	E'	0.9563
763.1	13.1	1.44	E'	0.9563
752.1	13.3	211.4	A₂"	0.9563
742.6	13.47	0	E"	0.9563
742.6	13.47	0	E"	0.9563
739	13.53	0	A₁"	0.9563
717.6	13.94	0	E"	0.9563
717.6	13.94	0	E"	0.9563
705.2	14.18	0	A₂'	0.9563
687.8	14.54	7.231	E'	0.9563
687.8	14.54	7.231	E'	0.9563
644.3	15.52	0	E"	0.9563
644.3	15.52	0	E"	0.9563
642.3	15.57	0	A₁'	0.9563
621.7	16.09	4.501	E'	0.9563
621.7	16.09	4.5	E'	0.9563
619	16.16	0	A₂'	0.9563
616.1	16.23	0	A₁"	0.9563
578	17.3	0.2523	A₂"	0.9563
563.7	17.74	1.063	E'	0.9563
563.7	17.74	1.063	E'	0.9563
554.4	18.04	0	E"	0.9563
554.4	18.04	0	E"	0.9563
518.1	19.3	0	A₁"	0.9563
495.7	20.17	3.038	E'	0.9563
495.7	20.17	3.038	E'	0.9563
481.5	20.77	0	A₂'	0.9563
476.3	20.99	0	E"	0.9563
476.3	20.99	0	E"	0.9563
472.7	21.15	0	A₁'	0.9563
459	21.79	0	E"	0.9563
459	21.79	0	E"	0.9563
428.3	23.35	9.058	A₂"	0.9563
428.2	23.35	0.7476	E'	0.9563
428.2	23.35	0.7476	E'	0.9563
321.9	31.07	0	E"	0.9563
321.9	31.07	0	E"	0.9563
305.4	32.75	0	E"	0.9563
305.4	32.75	0	E"	0.9563
302.2	33.09	0	A₂'	0.9563
293.1	34.12	0	A₁'	0.9563
293	34.13	0	A₁"	0.9563
289.7	34.52	0.0499	E'	0.9563
289.7	34.52	0.0499	E'	0.9563
241.6	41.39	0.8724	A₂"	0.9563
176.5	56.64	0.2885	E'	0.9563
176.5	56.64	0.2885	E'	0.9563
148.8	67.2	0	E"	0.9563
148.8	67.2	0	E"	0.9563
104.6	95.6	2.373	A₂"	0.9563
79.7	125.5	0	E"	0.9563
79.7	125.5	0	E"	0.9563
71.62	139.6	0	A₁"	0.9563
30.58	327	0.1658	A₂"	0.9563
28.49	351	0	E"	0.9563
28.49	351	0	E"	0.9563

Vibrations

Note(s):

# b3lyp/4-31G freq guess=check geom=check int=grid=ultrafine
# pop=re gfprint

You are kindly asked to consider the following references for citation when using the database:

C.W. Bauschlicher, Jr., A. Ricca, C. Boersma, L.J. Allamandola, "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
C. Boersma, C.W. Bauschlicher, Jr., A. Ricca, A.L. Mattioda, J. Cami, E. Peeters, F. Sánchez de Armas, G. Puerta Saborido, D.M. Hudgins, and L.J. Allamandola, "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS
Mattioda, A. L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C. W., J., and Allamandola, L. J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS